2-amino-9-(1-hydroxypropan-2-yl)-4,5-dihydro-1H-purin-6-one

C8H13N5O2 — CID 163593281

IUPAC2-amino-9-(1-hydroxypropan-2-yl)-4,5-dihydro-1H-purin-6-one
SMILESCC(CO)N1C=NC2C(=O)NC(N)=NC21
InChIInChI=1S/C8H13N5O2/c1-4(2-14)13-3-10-5-6(13)11-8(9)12-7(5)15/h3-6,14H,2H2,1H3,(H3,9,11,12,15)
InChIKeyGRIAQZWAWKXDOC-UHFFFAOYSA-N
MW211.22 g/mol
LogP-2.15
Rot. Bonds2

About 2-amino-9-(1-hydroxypropan-2-yl)-4,5-dihydro-1H-purin-6-one

2-amino-9-(1-hydroxypropan-2-yl)-4,5-dihydro-1H-purin-6-one (PubChem CID 163593281) has the molecular formula C8H13N5O2 and a molecular weight of 211.22 g/mol. Its IUPAC name is 2-amino-9-(1-hydroxypropan-2-yl)-4,5-dihydro-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-(1-hydroxypropan-2-yl)-4,5-dihydro-1H-purin-6-one
PubChem CID163593281
Molecular FormulaC8H13N5O2
Molecular Weight211.22 g/mol
Exact Mass211.11
IUPAC Name2-amino-9-(1-hydroxypropan-2-yl)-4,5-dihydro-1H-purin-6-one
SMILESCC(CO)N1C=NC2C(=O)NC(N)=NC21
InChIInChI=1S/C8H13N5O2/c1-4(2-14)13-3-10-5-6(13)11-8(9)12-7(5)15/h3-6,14H,2H2,1H3,(H3,9,11,12,15)
InChIKeyGRIAQZWAWKXDOC-UHFFFAOYSA-N
XLogP-2.15
TPSA103.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 5-2.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-(1-hydroxypropan-2-yl)-4,5-dihydro-1H-purin-6-one?
The IUPAC name of 2-amino-9-(1-hydroxypropan-2-yl)-4,5-dihydro-1H-purin-6-one (CID 163593281) is 2-amino-9-(1-hydroxypropan-2-yl)-4,5-dihydro-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-(1-hydroxypropan-2-yl)-4,5-dihydro-1H-purin-6-one?
The canonical SMILES for 2-amino-9-(1-hydroxypropan-2-yl)-4,5-dihydro-1H-purin-6-one is CC(CO)N1C=NC2C(=O)NC(N)=NC21.
What is the InChIKey of 2-amino-9-(1-hydroxypropan-2-yl)-4,5-dihydro-1H-purin-6-one?
The InChIKey is GRIAQZWAWKXDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5O2/c1-4(2-14)13-3-10-5-6(13)11-8(9)12-7(5)15/h3-6,14H,2H2,1H3,(H3,9,11,12,15).
What are the key properties of 2-amino-9-(1-hydroxypropan-2-yl)-4,5-dihydro-1H-purin-6-one?
2-amino-9-(1-hydroxypropan-2-yl)-4,5-dihydro-1H-purin-6-one has a molecular weight of 211.22 g/mol, XLogP of -2.15, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-(1-hydroxypropan-2-yl)-4,5-dihydro-1H-purin-6-one is sourced from PubChem (CID 163593281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).